INVESTIGATING THE EFFECT OF PARTICLE SIZE ON VOLUME-PER-ATOM PARAMETER OF TIO2 NANOPARTICLES

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MASHREGHI A.

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Journal: JOURNAL OF NEW MATERIALS Year:2017 | Volume:8 | Issue:1 (29) Page(s): 81-90

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Information Journal Paper

Title

INVESTIGATING THE EFFECT OF PARTICLE SIZE ON VOLUME-PER-ATOM PARAMETER OF TIO2 NANOPARTICLES

Author(s)

MASHREGHI A. | Issue Writer Certificate

Keywords

TIO2 NANOPARTICLEQ2

MOLECULAR DYNAMICS SIMULATIONQ2

VOLUME-PER-ATOMQ2

Abstract

Nanoparticles are considered as one of the most important building blocks of nanotechnology. Due to the high surface to bulk ratio of nanoparticles, most of their properties and parameters differ significantly from their bulk counter parts. One of these parameters is volume of nanoparticle. In the present work, molecular dynamics (MD) simulation was used to explore the effect of amorphous surface layer on VOLUME-PER-ATOM (W) of TiO2 nanoparticles.Two most common phases of TiO2, rutile and anatase, were investigated. A novel method was proposed for studying the radial variation of W from the center to the surface of nanopaticles. It was found that for atoms located in the crystalline core of TiO2 nanoparticles, the value of W is radial independent and is the same as that of bulk TiO2.However, in the amorphous surface layer, W showed radial variation, with its average value larger than that of crystalline core. Moreover, it was observed that the average VOLUME-PER-ATOM (Wave) of TiO2 nanoparticles is larger that that of bulk TiO2. For a more detailed examination, the radial variation of coordination number (CN) of titanium ion, from the center to the surface of nanoparticle, was calculated. It was concluded that the lower CN of titanium ions located in the amorphous surface layer, than that of conventional value, i.e.6, is responsible for larger Wave of TiO2 nanoparticles.

Cites

Investigation of electrophoretic parameters of TiO2 nanoparticles for fabricating photoanode of dye sensitized solar cells

References

AN INVESTIGATION OF PHOTO-CATALYTIC PROPERTY OF V DOPED TIO2 SOL-GEL DERIVED THIN FILM

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APA: Copy

MASHREGHI, A.. (2017). INVESTIGATING THE EFFECT OF PARTICLE SIZE ON VOLUME-PER-ATOM PARAMETER OF TIO₂ NANOPARTICLES. JOURNAL OF NEW MATERIALS, 8(1 (29) ), 81-90. SID. https://sid.ir/paper/169833/en

Vancouver: Copy

MASHREGHI A.. INVESTIGATING THE EFFECT OF PARTICLE SIZE ON VOLUME-PER-ATOM PARAMETER OF TIO₂ NANOPARTICLES. JOURNAL OF NEW MATERIALS[Internet]. 2017;8(1 (29) ):81-90. Available from: https://sid.ir/paper/169833/en

IEEE: Copy

A. MASHREGHI, “INVESTIGATING THE EFFECT OF PARTICLE SIZE ON VOLUME-PER-ATOM PARAMETER OF TIO₂ NANOPARTICLES,” JOURNAL OF NEW MATERIALS, vol. 8, no. 1 (29) , pp. 81–90, 2017, [Online]. Available: https://sid.ir/paper/169833/en

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